7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C99H86N4O9 — CID 102592572

IUPAC7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(-c2ccc(-c3cc(C(C)(C)C)cc4c3Oc3c(N6C(=O)c7ccc8c9ccc%10c%11c(ccc(c%12ccc(c7c8%12)C6=O)c%119)C(=O)N(CCCCCCCC)C%10=O)cc(C(C)(C)C)cc3C4(C)C)cc2)cc1)C5=O
InChIInChI=1S/C99H86N4O9/c1-11-13-15-17-19-21-47-100-89(104)67-39-31-59-63-35-43-71-85-72(44-36-64(81(63)85)60-32-40-68(90(100)105)83(67)79(59)60)94(109)102(93(71)108)58-29-27-54(28-30-58)53-23-25-55(26-24-53)75-49-56(97(3,4)5)50-76-87(75)112-88-77(99(76,9)10)51-57(98(6,7)8)52-78(88)103-95(110)73-45-37-65-61-33-41-69-84-70(92(107)101(91(69)106)48-22-20-18-16-14-12-2)42-34-62(80(61)84)66-38-46-74(96(103)111)86(73)82(65)66/h23-46,49-52H,11-22,47-48H2,1-10H3
InChIKeyXRSKSCBYZWDQQS-UHFFFAOYSA-N
MW1475.80 g/mol
LogP23.66
Rot. Bonds18

About 7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 102592572) has the molecular formula C99H86N4O9 and a molecular weight of 1475.80 g/mol. Its IUPAC name is 7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID102592572
Molecular FormulaC99H86N4O9
Molecular Weight1475.80 g/mol
Exact Mass1474.64
IUPAC Name7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(-c2ccc(-c3cc(C(C)(C)C)cc4c3Oc3c(N6C(=O)c7ccc8c9ccc%10c%11c(ccc(c%12ccc(c7c8%12)C6=O)c%119)C(=O)N(CCCCCCCC)C%10=O)cc(C(C)(C)C)cc3C4(C)C)cc2)cc1)C5=O
InChIInChI=1S/C99H86N4O9/c1-11-13-15-17-19-21-47-100-89(104)67-39-31-59-63-35-43-71-85-72(44-36-64(81(63)85)60-32-40-68(90(100)105)83(67)79(59)60)94(109)102(93(71)108)58-29-27-54(28-30-58)53-23-25-55(26-24-53)75-49-56(97(3,4)5)50-76-87(75)112-88-77(99(76,9)10)51-57(98(6,7)8)52-78(88)103-95(110)73-45-37-65-61-33-41-69-84-70(92(107)101(91(69)106)48-22-20-18-16-14-12-2)42-34-62(80(61)84)66-38-46-74(96(103)111)86(73)82(65)66/h23-46,49-52H,11-22,47-48H2,1-10H3
InChIKeyXRSKSCBYZWDQQS-UHFFFAOYSA-N
XLogP23.66
TPSA158.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001475.80
LogP ≤ 523.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 102592572) is 7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CCCCCCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(-c2ccc(-c3cc(C(C)(C)C)cc4c3Oc3c(N6C(=O)c7ccc8c9ccc%10c%11c(ccc(c%12ccc(c7c8%12)C6=O)c%119)C(=O)N(CCCCCCCC)C%10=O)cc(C(C)(C)C)cc3C4(C)C)cc2)cc1)C5=O.
What is the InChIKey of 7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is XRSKSCBYZWDQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H86N4O9/c1-11-13-15-17-19-21-47-100-89(104)67-39-31-59-63-35-43-71-85-72(44-36-64(81(63)85)60-32-40-68(90(100)105)83(67)79(59)60)94(109)102(93(71)108)58-29-27-54(28-30-58)53-23-25-55(26-24-53)75-49-56(97(3,4)5)50-76-87(75)112-88-77(99(76,9)10)51-57(98(6,7)8)52-78(88)103-95(110)73-45-37-65-61-33-41-69-84-70(92(107)101(91(69)106)48-22-20-18-16-14-12-2)42-34-62(80(61)84)66-38-46-74(96(103)111)86(73)82(65)66/h23-46,49-52H,11-22,47-48H2,1-10H3.
What are the key properties of 7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 1475.80 g/mol, XLogP of 23.66, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[2,7-ditert-butyl-9,9-dimethyl-5-(18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)xanthen-4-yl]phenyl]phenyl]-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 102592572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).